8GRH

Crystal structure of a constitutively active mutant of the alpha gamma heterodimer of human IDH3 in complex with CIT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9778
Spacegroup name	P 31 2 1
Unit cell lengths	111.992, 111.992, 145.925
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.642 - 2.506
R-factor	0.219
Rwork	0.217
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5grh
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.123	0.054	0.757
Rmeas	0.127	0.056	0.785
Rpim	0.029	0.013	0.198
Total number of observations	703070
Number of reflections	36769	3883	3550
<I/σ(I)>	3.5
Completeness [%]	99.7	100	97.4
Redundancy	19.1	18	13.4
CC(1/2)		0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.02 M citric acid, 0.08 M Bis-tris propane (pH 8.8) and 16% (w/v) PEG 3350